methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate

C18H21FN2O4 — CID 16667862

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)C2CC(=O)N(C)C2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c1-20-8-12(7-16(20)22)17(23)21-9-14(15(10-21)18(24)25-2)11-3-5-13(19)6-4-11/h3-6,12,14-15H,7-10H2,1-2H3/t12?,14-,15+/m1/s1
InChIKeyTVRVZMFMFVAPFT-UCWKZMIHSA-N
MW348.37 g/mol
LogP1.02
Rot. Bonds3

About methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 16667862) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate
PubChem CID16667862
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)C2CC(=O)N(C)C2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c1-20-8-12(7-16(20)22)17(23)21-9-14(15(10-21)18(24)25-2)11-3-5-13(19)6-4-11/h3-6,12,14-15H,7-10H2,1-2H3/t12?,14-,15+/m1/s1
InChIKeyTVRVZMFMFVAPFT-UCWKZMIHSA-N
XLogP1.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate (CID 16667862) is methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)C2CC(=O)N(C)C2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is TVRVZMFMFVAPFT-UCWKZMIHSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-20-8-12(7-16(20)22)17(23)21-9-14(15(10-21)18(24)25-2)11-3-5-13(19)6-4-11/h3-6,12,14-15H,7-10H2,1-2H3/t12?,14-,15+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16667862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).